Abstract
Understanding the effect of acid strength on butene isomerization mechanisms is essential in C4 alkylation process. Herein, the double bond, trans-cis, and skeleton isomerization mechanisms of butene over acid sites with different acid strengths were investigated utilizing density functional theory (DFT) calculations. It is demonstrated that the acid strength significantly affects the isomerization mechanisms of butene. The stability of carbonium ions as reaction intermediates follows the order: tert-butyl cation > cis-butyl cation > trans-butyl cation, which is more sensitive to acid strength than that of butoxide species. Therefore, the reaction pathways of double bond and trans-cis isomerizations changed with varying the acid strength. Based on the analysis of activation energy barriers, it is found that 1-butene and 2-butene can be easily converted into each other over strong acid site. Thus, for reactants, C4 alkylation has no selectivity to 1-butene and 2-butene over strong acid site, which is consistent with experimental study. This work provides mechanistic insights into the relationship among acid strength, type of butene, and quality of alkylate in the C4 alkylation process.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
